[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C55H57ClF3NO6 — CID 3269253

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3269253) has the molecular formula C55H57ClF3NO6 and a molecular weight of 920.51 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

• Compound Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 3269253
• Molecular Formula: C55H57ClF3NO6
• Molecular Weight: 920.51 g/mol
• Exact Mass: 919.38
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C55H57ClF3NO6/c1-36-10-9-26-53(2)48(25-27-54(53,64)35-60(31-40-15-8-14-39-13-6-7-16-44(39)40)32-43(62)34-65-33-37-11-4-3-5-12-37)45-21-18-38(28-42(61)20-17-36)29-46(45)52(63)51-24-23-50(66-51)47-30-41(55(57,58)59)19-22-49(47)56/h3-8,10-16,18-19,21-24,29-30,42-43,48,61-62,64H,9,17,20,25-28,31-35H2,1-2H3
• InChIKey: HGQQJYPYNOBIRE-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.51
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3269253) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)CC(O)COCc2ccccc2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is HGQQJYPYNOBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57ClF3NO6/c1-36-10-9-26-53(2)48(25-27-54(53,64)35-60(31-40-15-8-14-39-13-6-7-16-44(39)40)32-43(62)34-65-33-37-11-4-3-5-12-37)45-21-18-38(28-42(61)20-17-36)29-46(45)52(63)51-24-23-50(66-51)47-30-41(55(57,58)59)19-22-49(47)56/h3-8,10-16,18-19,21-24,29-30,42-43,48,61-62,64H,9,17,20,25-28,31-35H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 920.51 g/mol, XLogP of 12.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).